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January 28, 2026
C7H11N
Datos Químicos de C7H11N
ID
6908
Molecular Scaffold
eO@Hyj@
Molecular Formula
C7H11N
Elemental Composition %
C: 36.8421052631579%
H: 57.8947368421053%
O: 0%
N: 5.26315789473684%
Weight
109.171
Programa de Cálculo
G16
SMILES
CC1(C)[C@H](CC#N)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H11N/c1-7(2)5-6(7)3-4-8/h6H,3,5H2,1-2H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XIRQRLAMDAIWFH-ZCFIWIBFSA-N